3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid

C10H10F4O8 — CID 58616292

IUPAC3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid
SMILESO=C(CCC(=O)OCC(F)(F)C(=O)O)OCC(F)(F)C(=O)O
InChIInChI=1S/C10H10F4O8/c11-9(12,7(17)18)3-21-5(15)1-2-6(16)22-4-10(13,14)8(19)20/h1-4H2,(H,17,18)(H,19,20)
InChIKeyHXOLEZCHOHYPRG-UHFFFAOYSA-N
MW334.17 g/mol
LogP0.29
Rot. Bonds9

About 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid

3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid (PubChem CID 58616292) has the molecular formula C10H10F4O8 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid
PubChem CID58616292
Molecular FormulaC10H10F4O8
Molecular Weight334.17 g/mol
Exact Mass334.03
IUPAC Name3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid
SMILESO=C(CCC(=O)OCC(F)(F)C(=O)O)OCC(F)(F)C(=O)O
InChIInChI=1S/C10H10F4O8/c11-9(12,7(17)18)3-21-5(15)1-2-6(16)22-4-10(13,14)8(19)20/h1-4H2,(H,17,18)(H,19,20)
InChIKeyHXOLEZCHOHYPRG-UHFFFAOYSA-N
XLogP0.29
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001
2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
2,2-difluoro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]propanoic acid
CID 71623084
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
2,2,2-trifluoroacetic acid;2,2,2-trifluoroethyl 2-aminoacetate
CID 88697231
4-oxo-4-(2,2,3,3-tetramethylbutoxy)butanoic acid
CID 156630139
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid?
The IUPAC name of 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid (CID 58616292) is 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid is O=C(CCC(=O)OCC(F)(F)C(=O)O)OCC(F)(F)C(=O)O.
What is the InChIKey of 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid?
The InChIKey is HXOLEZCHOHYPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O8/c11-9(12,7(17)18)3-21-5(15)1-2-6(16)22-4-10(13,14)8(19)20/h1-4H2,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid?
3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid has a molecular weight of 334.17 g/mol, XLogP of 0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid is sourced from PubChem (CID 58616292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).